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A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals
1Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, United Kingdom.
Journal of the American Chemical Society
|December 25, 2003
Summary
A new transferable model potential accurately predicts chlorobenzene crystal structures. This nonempirical model incorporates anisotropic electrostatic and repulsion interactions, improving upon existing empirical methods for molecular modeling.
Area of Science:
- Computational chemistry
- Materials science
- Molecular modeling
Background:
- Accurate prediction of crystal structures is crucial for understanding material properties.
- Existing empirical models for chlorobenzenes have limitations in reproducing experimental crystal structures.
Purpose of the Study:
- To develop a nearly nonempirical, transferable model potential for chlorobenzene molecules (C6ClnH6-n, n = 1 to 6).
- To improve the accuracy of predicting chlorobenzene crystal structures by incorporating anisotropic interactions.
Main Methods:
- Utilized distributed multipole electrostatics and transferable dispersion models derived from molecular charge densities and polarizabilities.
- Developed a nonempirical transferable repulsion model by analyzing charge density overlap in dimers.
- Calibrated the anisotropic atom-atom model against intermolecular perturbation theory calculations.
Main Results:
- The developed model potential significantly outperforms empirical potentials in reproducing twelve chlorobenzene crystal structures.
- Validation calculations for lattice energies and phonon frequencies showed satisfactory agreement with experimental data.
- Successfully predicted the three polymorphs of p-dichlorobenzene, demonstrating the potential's capability.
Conclusions:
- Introducing repulsion anisotropy into transferable potential schemes enables realistic modeling of chlorobenzene crystal properties.
- The developed potential offers an unprecedentedly accurate approach for studying chlorobenzene crystal structures and related phenomena.
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